Chemoinformaics analysis of Methylisopelletierine


Molecular Weight 155.241 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 7
Exact Molecular Weight 155.131 nRing 1
Solubility: LogS -0.5 nHRing 1
Solubility: LogP 0.586 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 28.2675
nHD 0 BPOL 19.6325
QED 0.601
Synth 2.706
Natural Product Likeliness 0.578
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.032
HIA 0.015
CACO-2 -4.467
MDCK 0.00000955
BBB 0.937
PPB 0.109958
VDSS 1.589
FU 0.885416
CYP1A2-inh 0.025
CYP1A2-sub 0.401
CYP2c19-inh 0.024
CYP2c19-sub 0.963
CYP2c9-inh 0.001
CYP2c9-sub 0.114
CYP2d6-inh 0.229
CYP2d6-sub 0.9
CYP3a4-inh 0.003
CYP3a4-sub 0.498
CL 9.011
T12 0.77
hERG 0.046
Ames 0.016
ROA 0.568
SkinSen 0.773
Carcinogencity 0.735
EI 0.553
Respiratory 0.934
NR-Aromatase 0.004
Antiviral No
Prediction 0.937814